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VITASM-ZINC04741197

 MMsINC code: MMs03963768
Type: Neutral
Formula: C15H17N5
SMILES:   n1n(c(\N=C\N(CC)CC)c(c1)C#N)-c1ccccc1
InChI:   InChI=1/C15H17N5/c1-3-19(4-2)12-17-15-13(10-16)11-18-20(15)14-8-6-5-7-9-14/h5-9,11-12H,3-4H2,1-2H3/b17-12+

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Potential Energy
Epot(MMFF94)=67.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.336 g/mol  logS: -2.94255  SlogP: 2.74558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166566  Sterimol/B1: 2.54916  Sterimol/B2: 5.20592  Sterimol/B3: 5.83783
  Sterimol/B4: 6.0188  Sterimol/L: 12.3936 
 
 Surface and Volume Properties
  Accessible surface: 509.9  Positive charged surface: 315.931  Negative charged surface: 193.969  Volume: 276.75
  Hydrophobic surface: 363.333  Hydrophilic surface: 146.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.